#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:00:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180118 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101646
loop_
_publ_author_name
'Li, Yupeng'
'Li, Feng'
'Zhang, Houyu'
'Xie, Zengqi'
'Xie, Weijie'
'Xu, Hai'
'Li, Bao'
'Shen, Fangzhong'
'Ye, Ling'
'Hanif, Muddasir'
'Ma, Dongge'
'Ma, Yuguang'
_publ_section_title
;
 Tight intermolecular packing through supramolecular interactions in
 crystals of cyano substituted oligo(para-phenylene vinylene): a key
 factor for aggregation-induced emission.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              231
_journal_page_last               233
_journal_paper_doi               10.1039/b612732k
_journal_year                    2007
_chemical_formula_sum            'C36 H24 N2'
_chemical_formula_weight         484.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6450(13)
_cell_length_b                   27.561(6)
_cell_length_c                   7.6528(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1309.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12667
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                1259
_reflns_number_total             3004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612732k.txt
_cod_data_source_block           lyp4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7101646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
N N 1.3822(4) 0.11807(9) -0.1317(5) 0.1093(10) Uani 1 1 d
C1 C 1.0517(4) 0.02522(9) -0.1325(3) 0.0503(6) Uani 1 1 d
C2 C 0.9601(4) 0.05032(8) -0.0209(3) 0.0485(6) Uani 1 1 d
C3 C 0.9063(3) 0.02392(8) 0.1142(3) 0.0489(6) Uani 1 1 d
C4 C 0.9098(4) 0.10212(8) -0.0483(3) 0.0491(6) Uani 1 1 d
C5 C 1.0227(4) 0.13718(8) -0.0921(3) 0.0499(6) Uani 1 1 d
C6 C 0.9574(4) 0.18880(8) -0.1216(3) 0.0517(6) Uani 1 1 d
C7 C 0.7730(5) 0.20559(10) -0.0974(4) 0.0757(9) Uani 1 1 d
C8 C 0.7181(6) 0.25388(11) -0.1207(5) 0.0861(10) Uani 1 1 d
C9 C 0.8435(6) 0.28630(12) -0.1679(4) 0.0814(9) Uani 1 1 d
C10 C 1.0244(6) 0.27038(11) -0.1945(5) 0.0873(10) Uani 1 1 d
C11 C 1.0820(5) 0.22240(10) -0.1708(4) 0.0729(8) Uani 1 1 d
C12 C 0.8053(4) 0.04752(8) 0.2371(3) 0.0511(6) Uani 1 1 d
C13 C 0.6232(4) 0.02745(11) 0.2562(4) 0.0638(7) Uani 1 1 d
C14 C 0.5238(6) 0.04988(15) 0.3667(4) 0.0821(10) Uani 1 1 d
C15 C 0.6078(6) 0.09212(14) 0.4597(5) 0.0869(11) Uani 1 1 d
C16 C 0.7887(7) 0.11192(12) 0.4438(4) 0.0818(10) Uani 1 1 d
C17 C 0.8881(5) 0.08986(10) 0.3336(4) 0.0639(7) Uani 1 1 d
C18 C 1.2232(5) 0.12551(9) -0.1115(4) 0.0703(8) Uani 1 1 d
H1 H 1.079(4) 0.0433(8) -0.233(3) 0.064(7) Uiso 1 1 d
H4 H 0.771(4) 0.1111(8) -0.034(3) 0.059(7) Uiso 1 1 d
H7 H 0.678(5) 0.1820(11) -0.069(4) 0.107(10) Uiso 1 1 d
H8 H 0.584(5) 0.2641(11) -0.105(4) 0.106(11) Uiso 1 1 d
H9 H 0.816(5) 0.3208(12) -0.180(4) 0.100(10) Uiso 1 1 d
H10 H 1.120(5) 0.2929(10) -0.233(4) 0.098(10) Uiso 1 1 d
H11 H 1.211(5) 0.2103(10) -0.190(4) 0.089(9) Uiso 1 1 d
H13 H 0.576(4) -0.0026(10) 0.197(3) 0.077(9) Uiso 1 1 d
H14 H 0.397(4) 0.0348(9) 0.374(3) 0.074(8) Uiso 1 1 d
H15 H 0.531(5) 0.1082(10) 0.538(4) 0.102(10) Uiso 1 1 d
H16 H 0.854(5) 0.1419(11) 0.505(4) 0.093(10) Uiso 1 1 d
H17 H 1.023(4) 0.1045(8) 0.326(3) 0.061(7) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C3 C1 C2 122.7(2) 3_755
C1 C2 C3 118.2(2) .
C1 C2 C4 121.5(2) .
C3 C2 C4 120.22(19) .
C1 C3 C2 119.07(19) 3_755
C1 C3 C12 119.09(19) 3_755
C2 C3 C12 121.8(2) .
C5 C4 C2 128.3(2) .
C4 C5 C18 119.4(2) .
C4 C5 C6 124.9(2) .
C18 C5 C6 115.7(2) .
C11 C6 C7 117.3(2) .
C11 C6 C5 120.9(2) .
C7 C6 C5 121.8(2) .
C8 C7 C6 120.9(3) .
C9 C8 C7 120.9(3) .
C8 C9 C10 119.1(3) .
C9 C10 C11 120.7(3) .
C10 C11 C6 121.1(3) .
C13 C12 C17 118.4(2) .
C13 C12 C3 120.0(2) .
C17 C12 C3 121.5(2) .
C12 C13 C14 120.6(3) .
C15 C14 C13 119.9(3) .
C16 C15 C14 120.0(3) .
C15 C16 C17 120.4(3) .
C16 C17 C12 120.7(3) .
N C18 C5 176.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N C18 1.140(3) .
C1 C3 1.380(3) 3_755
C1 C2 1.396(3) .
C2 C3 1.410(3) .
C2 C4 1.464(3) .
C3 C1 1.380(3) 3_755
C3 C12 1.485(3) .
C4 C5 1.338(3) .
C5 C18 1.428(3) .
C5 C6 1.481(3) .
C6 C11 1.381(3) .
C6 C7 1.383(3) .
C7 C8 1.375(4) .
C8 C9 1.355(4) .
C9 C10 1.362(4) .
C10 C11 1.371(4) .
C12 C13 1.385(3) .
C12 C17 1.386(3) .
C13 C14 1.390(4) .
C14 C15 1.375(5) .
C15 C16 1.364(5) .
C16 C17 1.383(4) .
